GENERAL INFO

Title: Demeton-S-methyl_CONF209_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385368
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 P3 2.062486
S1 C7 1.835880
S2 C9 1.818237
S2 C8 1.813150
P3 O6 1.479572
P3 O5 1.593238
P3 O4 1.600583
O4 C11 1.430698
O5 C12 1.437219
C7 H13 1.088752
C7 C8 1.515687
C7 H14 1.090321
C8 H16 1.089393
C8 H15 1.090767
C9 H18 1.091400
C9 H17 1.091391
C9 C10 1.515539
C10 H19 1.091843
C10 H21 1.090525
C10 H20 1.089786
C11 H24 1.087254
C11 H22 1.090168
C11 H23 1.091693
C12 H26 1.089484
C12 H25 1.090336
C12 H27 1.086591

Solvation input

CPCM Dielectric -0.02584169Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1601.28923141 Eh
Nuclear Repulsion 1126.80081978 Eh
Electronic Energy -2728.09005119 Eh
One Electron Energy -4446.40013119 Eh
Two Electron Energy 1718.31008000 Eh
Potential Energy -3198.29509979 Eh
Kinetic Energy 1597.00586838 Eh
Virial Ratio 2.00268212
Dispersion correction -0.010445175 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.21589 12.05479 -1.16110
y 3.86470 -2.78077 1.08393
z 0.34038 0.41860 0.75898
μ [Debye] 4.47465

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28923141 Eh
Final Single Point Energy -1601.29967658
CPCM Dielectric -0.02584169 Eh
Nuclear Repulsion 1126.80081978 Eh
Dispersion correction -0.010445175 Eh

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